1-(3-methoxyphenyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 425240
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)CN(Cc2cc(C(F)(F)F)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-26-17-7-3-6-16(11-17)24-9-8-23(13-18(24)25)12-14-4-2-5-15(10-14)19(20,21)22/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: FNNHXKDZNDOWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527851
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1152153
• LogD (pH = 7.4): 3.2378356
• Log P: 3.2396462
• 摩尔折射率: 92.5464 cm^3
• 极化性: 34.66237 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5